MPQC: Massively Parallel Quantum Chemistry

Version 2.3.1
Machine:
x86_64-pc-linux-gnu
User:
emsim@emsim4
Start Time: Thu Nov 27 08:27:56 2014
Using
Using
Using
Total

MPIMessageGrp for message passing (number of nodes = 1).

PthreadThreadGrp for threading (number of threads = 1).
MTMPIMemoryGrp for distributed shared memory.
number of processors = 1

Using IntegralV3 by default for molecular integrals evaluation

Reading file /usr/share/mpqc/atominfo.kv.
Molecule: setting point group to c1
Reading file /usr/share/mpqc/basis/sto-2g.kv.
Reading file /usr/share/mpqc/basis/sto-2g.kv.
CLSCF::init: total charge = 0
docc = [ 104 ]
nbasis = 161
CLSCF::init: total charge = 0
docc = [ 104 ]
nbasis = 161
performing a transition state search
Molecular formula C16H26N2O9
MPQC options:
matrixkit
filename
restart_file
restart
checkpoint
savestate
do_energy
do_gradient
optimize
write_pdb
print_mole
print_timings

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=
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=
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<ReplSCMatrixKit>
chitin-mpqc
chitin-mpqc.ckpt
no
no
no
yes
no
yes
no
yes
yes

SCF::compute: energy accuracy = 1.0000000e-06

nuclear repulsion energy = 2914.4437850775
integral intermediate storage = 1446028 bytes
integral cache = 14345316 bytes
Using symmetric orthogonalization.
n(basis):
161
Maximum orthogonalization residual = 2.57348
Minimum orthogonalization residual = 0.161817
Using symmetric orthogonalization.

n(basis):
161
Maximum orthogonalization residual = 2.57348
Minimum orthogonalization residual = 0.161817
Using guess wavefunction as starting vector
SCF::compute: energy accuracy = 1.0000000e-06
nuclear repulsion energy = 2914.4437850775
integral intermediate storage = 1446028 bytes
integral cache = 14345316 bytes
Starting from core Hamiltonian guess
Beginning iterations. Basis is STO-2G.
6202120 integrals
iter
1 energy = -1334.1156680488 delta
9527548 integrals
iter
2 energy = -1341.0550436730 delta
8385587 integrals
iter
3 energy = -1328.0355254864 delta
7712321 integrals
iter
4 energy = -1342.7064238824 delta
7050970 integrals
iter
5 energy = -1342.9625179599 delta
6265685 integrals
iter
6 energy = -1343.2244235565 delta
13429496 integrals
iter
7 energy = -1343.3040980652 delta
9362810 integrals
iter
8 energy = -1343.3442823908 delta
7676474 integrals
iter
9 energy = -1343.3785255308 delta
6513180 integrals
iter
10 energy = -1343.3780484561 delta
6099526 integrals
iter
11 energy = -1343.3794475026 delta
17426927 integrals
iter
12 energy = -1343.3798039005 delta
7677395 integrals
iter
13 energy = -1343.3798394851 delta
21614428 integrals
iter
14 energy = -1343.3798423716 delta
9448924 integrals
iter
15 energy = -1343.3798436973 delta
7283114 integrals
iter
16 energy = -1343.3798437882 delta
24755931 integrals
iter
17 energy = -1343.3798438349 delta
8075435 integrals
iter
18 energy = -1343.3798438402 delta
HOMO is
LUMO is

104
105

A =
A =

= 1.44157e-01
= 5.25123e-02
= 6.80277e-02
= 5.85452e-02
= 2.59053e-02
= 6.62720e-03
= 3.38140e-03
= 1.24277e-02
= 4.03420e-03
= 8.77018e-04
= 4.75019e-04
= 3.05951e-04
= 8.91685e-05
= 2.00818e-05
= 2.50231e-05
= 5.85969e-06
= 1.96691e-06
= 1.24551e-06

0.013211
0.089165

total scf energy = -1343.3798438402

Beginning iterations. Basis is STO-2G.
6324635 integrals
iter
1 energy = -1343.3523185353 delta = 1.51030e-01
15403665 integrals

iter
iter
iter
iter
iter
iter
iter
iter
iter
HOMO is
LUMO is

2 energy = -1343.3782422630
8354124 integrals
3 energy = -1343.3792876689
7258610 integrals
4 energy = -1343.3794119839
19532935 integrals
5 energy = -1343.3796897779
9232079 integrals
6 energy = -1343.3797360970
11491727 integrals
7 energy = -1343.3798438504
23678067 integrals
8 energy = -1343.3798438111
8272202 integrals
9 energy = -1343.3798438996
7385228 integrals
10 energy = -1343.3798438835
104
105

A =
A =

delta = 8.50116e-04
delta = 3.78430e-04
delta = 1.59680e-04
delta = 5.07693e-05
delta = 4.69024e-05
delta = 2.24350e-04
delta = 3.15308e-06
delta = 2.09230e-06
delta = 1.19431e-06

0.013212
0.089165

total scf energy = -1343.3798438835

SCF::compute: gradient accuracy = 1.0000000e-04
Total Gradient:
1 C -0.0036603204
2 C -0.2248771248
3 C -0.0133945465
4 C 0.2840937718
5 C 0.2015963922
6 C -0.1910472825
7 C 0.1446829312
8 C 0.2056597890
9 C -0.0342167160
10 C 0.0616089905
11 C -0.0148793037
12 C 0.1060004966
13 C -0.0568099734
14 C 0.0217660701
15 C -0.0276707756
16 O -0.0729619468
17 O -0.1711464231
18 O -0.1965080241
19 O 0.0134718454
20 O -0.0028479807
21 O -0.3220930760
22 O 0.1237945797
23 O 0.2793164209
24 O -0.0741357890
25 C -0.0614967744
26 N -0.0532597694
27 N 0.0418495169
28 H -0.0127071485
29 H 0.0176219847
30 H 0.0188769538
31 H 0.1555874449
32 H 0.0016568130
33 H -0.0091449813
34 H 0.0023910621

0.0417404199
-0.1649071972
-0.1113123917
-0.1495576789
-0.1409142819
-0.1420859034
-0.1693033094
0.1108481650
-0.1035780590
0.0582199452
-0.0102089608
0.1803415774
0.0802280934
0.0063845658
-0.2420349334
0.2855196604
0.2078672221
-0.0391960958
0.0151503500
-0.0144967853
-0.2719941018
0.3693079492
0.2527911582
0.3207042999
-0.1014180958
0.0188236968
0.0823159998
-0.0001406108
-0.0032352818
0.0345084414
0.0524747453
0.0101661172
0.0079027690
0.0015300148

0.0101454070
0.1138277461
-0.0137257073
-0.0427629105
-0.2116422861
0.1282842072
0.1423888612
-0.1168961889
-0.0406854619
0.0861490094
-0.0057057567
-0.1472860247
-0.0484075321
0.0238184206
0.0648439060
-0.1471893507
0.2328359942
0.1865098606
0.0001856590
-0.0039928470
0.1970390465
-0.2438463827
-0.2491265892
-0.2734130358
0.0342448362
-0.1005912958
0.0506171602
-0.0081554642
-0.0066472083
-0.0081468623
0.0300651597
-0.0074775541
0.0017739690
0.0026601412

35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53

H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H

0.0145218302
0.0051950528
-0.0319845492
-0.0103707244
-0.0487432935
0.0043679789
-0.0115336614
0.0053466926
-0.0118537816
0.0065316488
-0.0804516413
0.0184042467
-0.0013589493
-0.0057157804
0.0034344490
-0.0071758808
0.0189450489
-0.0056082865
0.0009324935

following mode 0

-0.0015336061
-0.1054192470
-0.0361698427
0.0022193538
-0.0403407661
-0.0368440990
-0.0016973074
0.0207975454
-0.0152194625
-0.0412131949
-0.1392867711
-0.0358896548
0.0118612696
0.0093518917
0.0011053858
-0.0047604580
-0.0100618696
-0.0471400151
-0.0022006560

0.0149608672
0.1294579713
-0.0150739863
0.0073081850
0.1646010118
0.0235938188
0.0165323897
-0.0169120116
0.0190701919
-0.0313332669
0.0673682327
0.0123861809
-0.0159913891
-0.0038445061
-0.0109538184
-0.0033400702
0.0072175889
0.0142359010
-0.0089742163